Information card for entry 2208738

Structure parameters

• Chemical name: (S)-2-(2-Chloroquinolin-3-yl)-2-[(S)-α-methylbenzylamino]acetonitrile
• Formula: C19 H16 Cl N3
• Calculated formula: C19 H16 Cl N3
• SMILES: c1(c(cc2ccccc2n1)[C@@H](C#N)N[C@H](c1ccccc1)C)Cl
• Title of publication: (<i>S</i>)-2-(2-Chloroquinolin-3-yl)-2-[(<i>S</i>)-α-methylbenzylamino]acetonitrile
• Authors of publication: Ali, Belfaitah; Souheila, Ladraa; Abdelmalek, Bouraiou; Nourredine, Benali-Cherif; Abdelmadjid, Debache; Salah, Rhouati
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1355 - o1357
• a: 9.854 ± 0.0001 Å
• b: 7.109 ± 0.0001 Å
• c: 23.933 ± 0.0003 Å
• α: 90°
• β: 91.59 ± 0.002°
• γ: 90°
• Cell volume: 1675.91 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No